REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2rma_1_G DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 V N 2.151 122.085 119.914 0.033 0.000 2.686 2 V HA 0.196 nan 4.120 nan 0.000 0.306 2 V C -1.911 174.211 176.094 0.047 0.000 1.065 2 V CA -0.084 62.239 62.300 0.037 0.000 0.894 2 V CB 2.727 34.567 31.823 0.029 0.000 1.004 2 V HN 0.172 8.382 8.190 0.033 0.000 0.424 3 N N 5.497 124.234 118.700 0.061 0.000 2.452 3 N HA 0.282 nan 4.740 nan 0.000 0.266 3 N C -1.450 174.089 175.510 0.049 0.000 1.175 3 N CA -1.772 51.321 53.050 0.071 0.000 0.945 3 N CB 0.530 39.086 38.487 0.115 0.000 1.063 3 N HN 0.119 8.537 8.380 0.063 0.000 0.472 4 P HA 0.045 nan 4.420 nan 0.000 0.274 4 P C -1.407 175.915 177.300 0.037 0.000 1.237 4 P CA -0.272 62.853 63.100 0.041 0.000 0.793 4 P CB 1.071 32.798 31.700 0.044 0.000 0.977 5 T N -0.046 114.539 114.554 0.053 0.000 2.807 5 T HA 0.559 nan 4.350 nan 0.000 0.279 5 T C -1.095 173.671 174.700 0.110 0.000 0.993 5 T CA -0.432 61.706 62.100 0.064 0.000 0.970 5 T CB 2.065 70.964 68.868 0.053 0.000 0.950 5 T HN -0.119 8.030 8.240 0.057 0.125 0.441 6 V N 0.025 120.025 119.914 0.143 0.000 3.019 6 V HA 1.206 nan 4.120 nan 0.000 0.317 6 V C -2.028 174.170 176.094 0.174 0.000 1.094 6 V CA -3.733 58.653 62.300 0.144 0.000 1.000 6 V CB 2.442 34.339 31.823 0.122 0.000 1.060 6 V HN 0.498 8.781 8.190 0.154 0.000 0.443 7 F N -2.957 117.049 119.950 0.094 0.000 2.603 7 F HA 1.000 nan 4.527 nan 0.000 0.317 7 F C -2.445 173.522 175.800 0.278 0.000 1.066 7 F CA -3.168 54.865 58.000 0.055 0.000 0.941 7 F CB 3.538 42.559 39.000 0.035 0.000 1.291 7 F HN 0.443 8.571 8.300 -0.286 0.000 0.472 8 F N -1.198 118.862 119.950 0.183 0.000 2.529 8 F HA 0.481 nan 4.527 nan 0.000 0.320 8 F C -1.450 174.508 175.800 0.263 0.000 1.118 8 F CA -2.910 55.191 58.000 0.167 0.000 0.915 8 F CB 3.070 42.246 39.000 0.293 0.000 1.161 8 F HN 0.619 9.118 8.300 0.333 0.000 0.445 9 D N 3.967 124.619 120.400 0.420 0.000 2.427 9 D HA 0.504 nan 4.640 nan 0.000 0.226 9 D C -1.101 175.322 176.300 0.205 0.000 1.076 9 D CA -0.369 53.808 54.000 0.295 0.000 0.849 9 D CB 1.338 42.302 40.800 0.273 0.000 1.052 9 D HN 0.819 9.291 8.370 0.348 0.107 0.515 10 I N 3.452 124.131 120.570 0.182 0.000 2.395 10 I HA 0.429 nan 4.170 nan 0.000 0.289 10 I C -1.686 174.479 176.117 0.079 0.000 1.023 10 I CA -1.485 59.897 61.300 0.136 0.000 1.350 10 I CB -0.039 38.036 38.000 0.124 0.000 1.409 10 I HN 0.709 9.026 8.210 0.179 0.000 0.507 11 A N 7.371 130.223 122.820 0.054 0.000 2.355 11 A HA 0.723 nan 4.320 nan 0.000 0.317 11 A C -2.127 175.437 177.584 -0.033 0.000 1.094 11 A CA -1.657 50.389 52.037 0.015 0.000 0.764 11 A CB 3.035 22.047 19.000 0.019 0.000 1.230 11 A HN 0.715 8.906 8.150 0.069 0.000 0.448 12 V N 3.192 123.052 119.914 -0.090 0.000 2.350 12 V HA 0.341 nan 4.120 nan 0.000 0.276 12 V C -0.200 175.800 176.094 -0.158 0.000 1.028 12 V CA -0.815 61.357 62.300 -0.214 0.000 0.860 12 V CB -0.642 30.956 31.823 -0.376 0.000 0.990 12 V HN 0.474 8.625 8.190 -0.065 0.000 0.453 13 D N 6.180 126.496 120.400 -0.139 0.000 4.570 13 D HA -0.431 nan 4.640 nan 0.000 0.219 13 D C 1.114 177.384 176.300 -0.049 0.000 0.595 13 D CA 3.375 57.324 54.000 -0.084 0.000 1.484 13 D CB -0.572 40.180 40.800 -0.081 0.000 0.932 13 D HN 0.828 8.999 8.370 -0.151 0.108 0.407 14 G N -1.430 107.345 108.800 -0.040 0.000 2.727 14 G HA2 0.068 nan 3.960 nan 0.000 0.207 14 G HA3 0.068 nan 3.960 nan 0.000 0.207 14 G C -0.554 174.337 174.900 -0.015 0.000 1.060 14 G CA 0.246 45.333 45.100 -0.021 0.000 0.814 14 G HN -0.392 7.869 8.290 -0.047 0.000 0.576 15 E N 2.034 122.221 120.200 -0.022 0.000 2.313 15 E HA 0.411 nan 4.350 nan 0.000 0.276 15 E C -1.966 174.633 176.600 -0.001 0.000 1.031 15 E CA -3.924 52.471 56.400 -0.009 0.000 0.857 15 E CB -0.945 28.751 29.700 -0.007 0.000 1.040 15 E HN -0.414 7.924 8.360 -0.037 0.000 0.408 16 P HA -0.081 nan 4.420 nan 0.000 0.261 16 P C -1.411 175.906 177.300 0.028 0.000 1.183 16 P CA 0.773 63.889 63.100 0.025 0.000 0.761 16 P CB 0.379 32.095 31.700 0.027 0.000 0.785 17 L N 5.152 126.397 121.223 0.037 0.000 2.347 17 L HA 0.417 nan 4.340 nan 0.000 0.196 17 L C -0.396 176.503 176.870 0.049 0.000 1.072 17 L CA 0.050 54.919 54.840 0.047 0.000 0.817 17 L CB 1.752 43.844 42.059 0.055 0.000 1.029 17 L HN 0.636 8.891 8.230 0.042 0.000 0.478 18 G N -3.785 105.049 108.800 0.057 0.000 2.321 18 G HA2 -0.045 nan 3.960 nan 0.000 0.296 18 G HA3 -0.045 nan 3.960 nan 0.000 0.296 18 G C -3.536 171.410 174.900 0.076 0.000 1.287 18 G CA -0.021 45.109 45.100 0.051 0.000 0.846 18 G HN -0.873 7.458 8.290 0.068 0.000 0.508 19 R N -0.993 119.542 120.500 0.059 0.000 2.599 19 R HA 0.825 nan 4.340 nan 0.000 0.295 19 R C -1.200 175.112 176.300 0.020 0.000 0.963 19 R CA -0.789 55.366 56.100 0.091 0.000 0.883 19 R CB 2.454 32.794 30.300 0.068 0.000 1.171 19 R HN 0.141 8.429 8.270 0.029 0.000 0.450 20 V N 6.062 125.976 119.914 -0.000 0.000 2.513 20 V HA 0.566 nan 4.120 nan 0.000 0.299 20 V C -1.392 174.434 176.094 -0.447 0.000 1.035 20 V CA -1.699 60.451 62.300 -0.250 0.000 0.889 20 V CB 1.832 33.475 31.823 -0.300 0.000 0.988 20 V HN 0.596 8.860 8.190 0.122 0.000 0.440 21 S N 3.012 118.401 115.700 -0.518 0.000 2.568 21 S HA 0.969 nan 4.470 nan 0.000 0.302 21 S C -1.131 173.089 174.600 -0.633 0.000 1.082 21 S CA -2.250 55.695 58.200 -0.426 0.000 1.009 21 S CB 2.646 65.766 63.200 -0.132 0.000 1.069 21 S HN 0.559 8.603 8.310 -0.442 0.000 0.500 22 F N -0.611 119.256 119.950 -0.138 0.000 2.556 22 F HA 0.577 nan 4.527 nan 0.000 0.314 22 F C -1.386 174.285 175.800 -0.217 0.000 1.106 22 F CA -1.284 56.578 58.000 -0.230 0.000 0.911 22 F CB 3.839 42.629 39.000 -0.351 0.000 1.190 22 F HN 0.884 9.176 8.300 -0.014 0.000 0.448 23 E N 2.610 122.751 120.200 -0.098 0.000 2.229 23 E HA 0.519 nan 4.350 nan 0.000 0.283 23 E C -1.353 174.980 176.600 -0.445 0.000 1.030 23 E CA -1.125 55.172 56.400 -0.172 0.000 0.836 23 E CB 1.915 31.547 29.700 -0.112 0.000 1.068 23 E HN 0.512 8.800 8.360 -0.121 0.000 0.401 24 L N 5.540 126.584 121.223 -0.300 0.000 2.295 24 L HA 0.418 nan 4.340 nan 0.000 0.285 24 L C -0.047 176.696 176.870 -0.213 0.000 1.035 24 L CA -1.466 53.171 54.840 -0.339 0.000 0.806 24 L CB 1.485 43.499 42.059 -0.076 0.000 1.214 24 L HN 0.592 8.741 8.230 -0.135 0.000 0.426 25 F N 3.687 123.645 119.950 0.012 0.000 2.626 25 F HA 0.135 nan 4.527 nan 0.000 0.353 25 F C -0.239 175.581 175.800 0.034 0.000 1.230 25 F CA -2.570 55.438 58.000 0.012 0.000 1.298 25 F CB -2.701 36.293 39.000 -0.011 0.000 1.670 25 F HN 1.035 8.998 8.300 -0.386 0.105 0.633 26 A N 4.077 127.003 122.820 0.177 0.000 2.119 26 A HA -0.218 nan 4.320 nan 0.000 0.217 26 A C 0.566 178.209 177.584 0.099 0.000 1.153 26 A CA 2.326 54.433 52.037 0.116 0.000 0.692 26 A CB -0.686 18.363 19.000 0.081 0.000 0.799 26 A HN 0.013 8.348 8.150 0.160 -0.089 0.458 27 D N -3.179 117.288 120.400 0.111 0.000 2.348 27 D HA -0.170 nan 4.640 nan 0.000 0.216 27 D C 0.803 177.133 176.300 0.049 0.000 0.970 27 D CA 1.508 55.548 54.000 0.066 0.000 0.889 27 D CB -0.015 40.817 40.800 0.053 0.000 0.912 27 D HN -0.328 8.298 8.370 0.153 -0.164 0.524 28 K N -2.695 117.751 120.400 0.077 0.000 2.325 28 K HA 0.240 nan 4.320 nan 0.000 0.203 28 K C 0.759 177.393 176.600 0.056 0.000 1.128 28 K CA 0.329 56.645 56.287 0.048 0.000 0.931 28 K CB 2.853 35.374 32.500 0.036 0.000 1.125 28 K HN -0.527 7.646 8.250 0.135 0.158 0.487 29 V N -4.905 115.066 119.914 0.095 0.000 2.405 29 V HA 0.636 nan 4.120 nan 0.000 0.253 29 V C -2.087 174.053 176.094 0.077 0.000 0.963 29 V CA -3.556 58.791 62.300 0.077 0.000 1.003 29 V CB -1.066 30.818 31.823 0.102 0.000 1.251 29 V HN 0.032 8.306 8.190 0.141 0.000 0.520 30 P HA -0.191 nan 4.420 nan 0.000 0.218 30 P C 1.160 178.486 177.300 0.043 0.000 1.148 30 P CA 3.000 66.129 63.100 0.048 0.000 0.822 30 P CB 0.136 31.853 31.700 0.030 0.000 0.784 31 K N -2.175 118.240 120.400 0.025 0.000 2.116 31 K HA -0.156 nan 4.320 nan 0.000 0.203 31 K C 2.187 178.841 176.600 0.091 0.000 1.052 31 K CA 3.394 59.683 56.287 0.003 0.000 0.952 31 K CB 0.140 32.562 32.500 -0.129 0.000 0.729 31 K HN -0.310 8.403 8.250 0.022 -0.449 0.446 32 T N 1.870 116.499 114.554 0.125 0.000 2.777 32 T HA -0.213 nan 4.350 nan 0.000 0.266 32 T C 1.806 176.462 174.700 -0.073 0.000 1.040 32 T CA 4.510 66.668 62.100 0.097 0.000 1.141 32 T CB -0.456 68.415 68.868 0.006 0.000 0.868 32 T HN -0.006 8.669 8.240 0.110 -0.369 0.444 33 A N 1.007 123.836 122.820 0.015 0.000 1.902 33 A HA -0.265 nan 4.320 nan 0.000 0.217 33 A C 1.566 179.193 177.584 0.072 0.000 1.181 33 A CA 3.328 55.409 52.037 0.073 0.000 0.623 33 A CB -0.788 18.273 19.000 0.103 0.000 0.818 33 A HN 0.283 8.467 8.150 0.057 0.000 0.443 34 E N -1.386 118.844 120.200 0.050 0.000 2.110 34 E HA -0.363 nan 4.350 nan 0.000 0.193 34 E C 2.029 178.595 176.600 -0.057 0.000 0.988 34 E CA 2.573 58.984 56.400 0.019 0.000 0.804 34 E CB -0.256 29.473 29.700 0.048 0.000 0.745 34 E HN -0.090 8.306 8.360 0.059 0.000 0.458 35 N N -0.300 118.350 118.700 -0.082 0.000 2.120 35 N HA -0.283 nan 4.740 nan 0.000 0.188 35 N C 1.956 177.398 175.510 -0.112 0.000 1.024 35 N CA 3.155 56.063 53.050 -0.237 0.000 0.852 35 N CB -0.007 38.338 38.487 -0.237 0.000 1.003 35 N HN -0.483 7.897 8.380 -0.001 0.000 0.424 36 F N 1.267 121.128 119.950 -0.149 0.000 2.113 36 F HA -0.294 nan 4.527 nan 0.000 0.297 36 F C 1.440 177.198 175.800 -0.071 0.000 1.103 36 F CA 3.511 61.485 58.000 -0.044 0.000 1.248 36 F CB 0.368 39.385 39.000 0.028 0.000 0.999 36 F HN -0.491 7.872 8.300 0.106 0.000 0.475 37 R N -0.394 120.174 120.500 0.114 0.000 2.094 37 R HA -0.543 nan 4.340 nan 0.000 0.239 37 R C 2.019 178.229 176.300 -0.151 0.000 1.137 37 R CA 3.780 59.883 56.100 0.005 0.000 0.943 37 R CB -0.090 30.224 30.300 0.023 0.000 0.850 37 R HN 0.340 8.715 8.270 0.175 0.000 0.433 38 A N -1.752 120.942 122.820 -0.210 0.000 1.969 38 A HA -0.175 nan 4.320 nan 0.000 0.218 38 A C 2.459 179.768 177.584 -0.458 0.000 1.169 38 A CA 2.880 54.733 52.037 -0.305 0.000 0.635 38 A CB -0.718 18.085 19.000 -0.328 0.000 0.810 38 A HN 0.142 8.185 8.150 -0.178 0.000 0.445 39 L N -2.707 118.176 121.223 -0.567 0.000 2.217 39 L HA -0.380 nan 4.340 nan 0.000 0.211 39 L C 2.178 178.597 176.870 -0.753 0.000 1.107 39 L CA 2.716 57.044 54.840 -0.854 0.000 0.783 39 L CB -0.346 41.004 42.059 -1.181 0.000 0.919 39 L HN -0.149 7.715 8.230 -0.478 0.079 0.442 40 S N -0.656 114.758 115.700 -0.477 0.000 2.395 40 S HA -0.314 nan 4.470 nan 0.000 0.225 40 S C 1.119 175.584 174.600 -0.225 0.000 1.027 40 S CA 3.587 61.656 58.200 -0.217 0.000 0.965 40 S CB 0.288 63.397 63.200 -0.153 0.000 0.812 40 S HN 0.148 8.091 8.310 -0.465 0.088 0.482 41 T N -6.447 107.967 114.554 -0.233 0.000 2.942 41 T HA 0.035 nan 4.350 nan 0.000 0.265 41 T C 1.750 176.323 174.700 -0.212 0.000 1.062 41 T CA 0.611 62.602 62.100 -0.182 0.000 1.139 41 T CB 0.533 69.312 68.868 -0.148 0.000 0.883 41 T HN -0.461 7.626 8.240 -0.254 0.000 0.468 42 G N 3.294 111.905 108.800 -0.314 0.000 2.143 42 G HA2 -0.373 nan 3.960 nan 0.000 0.249 42 G HA3 -0.373 nan 3.960 nan 0.000 0.249 42 G C 0.608 175.318 174.900 -0.317 0.000 0.981 42 G CA 0.289 45.177 45.100 -0.354 0.000 0.665 42 G HN 0.139 8.195 8.290 -0.369 0.012 0.528 43 E N 0.380 120.411 120.200 -0.281 0.000 2.209 43 E HA -0.250 nan 4.350 nan 0.000 0.196 43 E C 0.817 177.274 176.600 -0.237 0.000 0.993 43 E CA 2.183 58.453 56.400 -0.216 0.000 0.819 43 E CB -0.460 29.133 29.700 -0.178 0.000 0.745 43 E HN -0.387 7.755 8.360 -0.282 0.048 0.477 44 K N -2.635 117.537 120.400 -0.379 0.000 2.444 44 K HA 0.039 nan 4.320 nan 0.000 0.193 44 K C 0.452 176.929 176.600 -0.206 0.000 1.024 44 K CA -0.889 55.196 56.287 -0.335 0.000 1.077 44 K CB -0.272 31.899 32.500 -0.549 0.000 0.833 44 K HN -0.335 7.567 8.250 -0.516 0.039 0.517 45 G N 0.301 108.972 108.800 -0.216 0.000 2.144 45 G HA2 -0.326 nan 3.960 nan 0.000 0.218 45 G HA3 -0.326 nan 3.960 nan 0.000 0.218 45 G C -1.435 173.514 174.900 0.082 0.000 0.988 45 G CA 0.285 45.368 45.100 -0.029 0.000 0.659 45 G HN 0.190 8.120 8.290 -0.296 0.182 0.522 46 F N -5.876 113.940 119.950 -0.224 0.000 2.719 46 F HA 0.339 nan 4.527 nan 0.000 0.309 46 F C -2.371 173.076 175.800 -0.589 0.000 1.138 46 F CA -2.161 55.638 58.000 -0.337 0.000 0.943 46 F CB 1.042 39.902 39.000 -0.234 0.000 1.304 46 F HN -1.080 6.824 8.300 -0.590 0.042 0.445 47 G N -1.594 106.699 108.800 -0.845 0.000 2.336 47 G HA2 -0.094 nan 3.960 nan 0.000 0.286 47 G HA3 -0.094 nan 3.960 nan 0.000 0.286 47 G C -1.521 172.907 174.900 -0.786 0.000 1.269 47 G CA 0.268 44.745 45.100 -1.039 0.000 0.873 47 G HN -0.546 7.280 8.290 -0.773 0.000 0.494 48 Y N -1.606 118.435 120.300 -0.432 0.000 2.395 48 Y HA -0.149 nan 4.550 nan 0.000 0.293 48 Y C 0.873 176.646 175.900 -0.212 0.000 1.123 48 Y CA 0.274 58.222 58.100 -0.254 0.000 1.227 48 Y CB 0.837 39.128 38.460 -0.282 0.000 1.012 48 Y HN 0.065 8.042 8.280 -0.504 0.000 0.552 49 K N 0.318 120.680 120.400 -0.062 0.000 2.437 49 K HA -0.433 nan 4.320 nan 0.000 0.277 49 K C 0.711 177.305 176.600 -0.009 0.000 1.073 49 K CA 2.154 58.410 56.287 -0.052 0.000 1.105 49 K CB -0.553 31.910 32.500 -0.061 0.000 0.881 49 K HN -0.354 7.823 8.250 -0.122 0.000 0.475 50 G N 6.085 114.886 108.800 0.003 0.000 2.213 50 G HA2 -0.300 nan 3.960 nan 0.000 0.226 50 G HA3 -0.300 nan 3.960 nan 0.000 0.226 50 G C -0.462 174.478 174.900 0.066 0.000 0.992 50 G CA -0.092 45.026 45.100 0.031 0.000 0.632 50 G HN 0.885 9.163 8.290 -0.020 0.000 0.511 51 S N 1.382 117.138 115.700 0.093 0.000 2.614 51 S HA 0.311 nan 4.470 nan 0.000 0.265 51 S C -0.505 174.132 174.600 0.061 0.000 1.303 51 S CA -0.240 58.053 58.200 0.155 0.000 1.000 51 S CB 1.967 65.287 63.200 0.201 0.000 0.935 51 S HN -0.106 8.177 8.310 0.058 0.062 0.551 52 C N -3.056 116.300 119.300 0.092 0.000 2.562 52 C HA 0.909 nan 4.460 nan 0.000 0.332 52 C C -0.730 174.275 174.990 0.024 0.000 1.201 52 C CA -2.918 56.157 59.018 0.095 0.000 1.803 52 C CB 3.077 30.888 27.740 0.119 0.000 2.328 52 C HN 0.299 8.636 8.230 0.177 0.000 0.500 53 F N 1.107 121.082 119.950 0.043 0.000 2.445 53 F HA 0.130 nan 4.527 nan 0.000 0.359 53 F C 0.521 176.333 175.800 0.021 0.000 1.101 53 F CA 0.118 58.117 58.000 -0.001 0.000 1.177 53 F CB 0.371 39.370 39.000 -0.002 0.000 1.110 53 F HN 0.135 8.722 8.300 0.479 0.000 0.522 54 H N 2.620 121.727 119.070 0.062 0.000 2.575 54 H HA 0.143 nan 4.556 nan 0.000 0.267 54 H C -0.456 174.913 175.328 0.068 0.000 0.966 54 H CA -0.400 55.684 56.048 0.060 0.000 1.165 54 H CB 1.425 31.198 29.762 0.019 0.000 1.433 54 H HN 0.129 8.296 8.280 -0.187 0.000 0.544 55 R N -0.709 119.630 120.500 -0.268 0.000 2.549 55 R HA 0.266 nan 4.340 nan 0.000 0.291 55 R C -2.913 173.337 176.300 -0.083 0.000 1.164 55 R CA 0.026 56.034 56.100 -0.154 0.000 0.973 55 R CB 3.007 33.153 30.300 -0.257 0.000 1.210 55 R HN -0.901 7.198 8.270 -0.285 0.000 0.422 56 I N 7.430 128.006 120.570 0.010 0.000 2.439 56 I HA 0.614 nan 4.170 nan 0.000 0.285 56 I C -1.929 174.217 176.117 0.049 0.000 1.021 56 I CA -0.820 60.497 61.300 0.029 0.000 1.091 56 I CB 3.343 41.383 38.000 0.067 0.000 1.242 56 I HN 0.574 8.701 8.210 0.034 0.104 0.439 57 I N 6.986 127.592 120.570 0.059 0.000 2.382 57 I HA 0.403 nan 4.170 nan 0.000 0.285 57 I C -2.481 173.721 176.117 0.143 0.000 1.007 57 I CA -3.492 57.890 61.300 0.136 0.000 1.142 57 I CB 2.334 40.507 38.000 0.288 0.000 1.289 57 I HN 0.772 8.988 8.210 0.010 0.000 0.453 58 P HA -0.225 nan 4.420 nan 0.000 0.262 58 P C -0.321 177.051 177.300 0.121 0.000 1.182 58 P CA 1.329 64.477 63.100 0.080 0.000 0.761 58 P CB -0.426 31.299 31.700 0.040 0.000 0.795 59 G N 2.250 111.122 108.800 0.120 0.000 2.162 59 G HA2 -0.412 nan 3.960 nan 0.000 0.260 59 G HA3 -0.412 nan 3.960 nan 0.000 0.260 59 G C -1.154 173.907 174.900 0.269 0.000 0.976 59 G CA 0.659 45.849 45.100 0.150 0.000 0.655 59 G HN 0.297 9.200 8.290 0.090 -0.559 0.533 60 F N 0.779 120.787 119.950 0.096 0.000 2.102 60 F HA 0.568 nan 4.527 nan 0.000 0.245 60 F C -2.310 173.566 175.800 0.127 0.000 1.049 60 F CA -0.351 57.730 58.000 0.134 0.000 1.227 60 F CB 2.077 41.150 39.000 0.120 0.000 1.527 60 F HN -0.414 7.983 8.300 0.252 0.055 0.624 61 M N -7.361 112.113 119.600 -0.209 0.000 2.956 61 M HA 0.302 nan 4.480 nan 0.000 0.272 61 M C -2.864 173.355 176.300 -0.135 0.000 1.132 61 M CA -0.724 54.436 55.300 -0.233 0.000 0.805 61 M CB 2.840 35.157 32.600 -0.471 0.000 1.639 61 M HN -0.175 8.075 8.290 -0.066 0.000 0.520 62 C N -0.037 119.267 119.300 0.007 0.000 2.319 62 C HA 0.705 nan 4.460 nan 0.000 0.323 62 C C -1.344 173.753 174.990 0.178 0.000 1.277 62 C CA -1.092 57.981 59.018 0.090 0.000 1.517 62 C CB 0.128 27.912 27.740 0.074 0.000 2.206 62 C HN 0.534 8.808 8.230 0.073 0.000 0.486 63 Q N 5.539 125.360 119.800 0.034 0.000 2.293 63 Q HA 0.764 nan 4.340 nan 0.000 0.261 63 Q C -1.574 174.202 176.000 -0.372 0.000 0.960 63 Q CA -1.376 54.318 55.803 -0.181 0.000 0.882 63 Q CB 3.088 31.637 28.738 -0.315 0.000 1.275 63 Q HN 0.749 9.010 8.270 -0.016 0.000 0.445 64 G N 1.855 110.189 108.800 -0.776 0.000 2.911 64 G HA2 0.577 nan 3.960 nan 0.000 0.299 64 G HA3 0.577 nan 3.960 nan 0.000 0.299 64 G C -2.031 172.386 174.900 -0.804 0.000 1.283 64 G CA -0.827 43.704 45.100 -0.948 0.000 0.805 64 G HN 0.232 7.945 8.290 -0.963 0.000 0.548 65 G N -2.490 106.049 108.800 -0.434 0.000 2.213 65 G HA2 -0.406 nan 3.960 nan 0.000 0.226 65 G HA3 -0.406 nan 3.960 nan 0.000 0.226 65 G C -1.050 173.982 174.900 0.220 0.000 0.992 65 G CA 0.260 45.440 45.100 0.133 0.000 0.632 65 G HN 0.359 8.373 8.290 -0.461 0.000 0.511 66 D N 2.283 122.688 120.400 0.008 0.000 2.470 66 D HA 0.047 nan 4.640 nan 0.000 0.226 66 D C 0.287 176.450 176.300 -0.229 0.000 1.196 66 D CA -1.734 52.160 54.000 -0.177 0.000 0.979 66 D CB -1.429 39.198 40.800 -0.289 0.000 1.059 66 D HN -0.161 8.149 8.370 -0.004 0.058 0.515 67 F N 1.023 120.922 119.950 -0.085 0.000 2.811 67 F HA 0.193 nan 4.527 nan 0.000 0.301 67 F C -0.355 175.236 175.800 -0.349 0.000 1.151 67 F CA -0.103 57.817 58.000 -0.133 0.000 1.412 67 F CB -0.632 38.407 39.000 0.065 0.000 1.113 67 F HN -0.430 7.649 8.300 -0.308 0.036 0.579 68 T N -1.836 112.352 114.554 -0.610 0.000 3.053 68 T HA 0.060 nan 4.350 nan 0.000 0.236 68 T C 2.005 176.439 174.700 -0.444 0.000 0.996 68 T CA 1.271 63.123 62.100 -0.413 0.000 1.185 68 T CB 0.404 69.046 68.868 -0.376 0.000 0.892 68 T HN -0.249 7.752 8.240 -0.680 -0.169 0.432 69 R N -1.156 119.092 120.500 -0.421 0.000 2.290 69 R HA 0.164 nan 4.340 nan 0.000 0.197 69 R C -0.297 175.895 176.300 -0.180 0.000 0.913 69 R CA -1.471 54.491 56.100 -0.229 0.000 1.040 69 R CB 0.008 30.202 30.300 -0.176 0.000 0.992 69 R HN -0.142 8.152 8.270 -0.423 -0.278 0.500 70 H N -2.706 116.292 119.070 -0.120 0.000 2.958 70 H HA -0.263 nan 4.556 nan 0.000 0.274 70 H C -0.419 174.806 175.328 -0.172 0.000 1.184 70 H CA 1.238 57.225 56.048 -0.102 0.000 1.143 70 H CB -2.046 27.698 29.762 -0.030 0.000 1.297 70 H HN -0.350 7.899 8.280 -0.587 -0.322 0.356 71 N N -3.605 114.929 118.700 -0.277 0.000 2.081 71 N HA 0.034 nan 4.740 nan 0.000 0.230 71 N C 0.356 175.525 175.510 -0.569 0.000 1.351 71 N CA -0.369 52.492 53.050 -0.314 0.000 0.840 71 N CB 1.172 39.594 38.487 -0.107 0.000 1.189 71 N HN -0.246 8.150 8.380 -0.314 -0.204 0.503 72 G N -1.238 107.092 108.800 -0.783 0.000 2.201 72 G HA2 -0.300 nan 3.960 nan 0.000 0.212 72 G HA3 -0.300 nan 3.960 nan 0.000 0.212 72 G C 0.298 175.080 174.900 -0.195 0.000 0.994 72 G CA 0.447 45.266 45.100 -0.468 0.000 0.644 72 G HN 0.208 8.413 8.290 -0.682 -0.324 0.508 73 T N -1.569 112.871 114.554 -0.190 0.000 3.069 73 T HA 0.394 nan 4.350 nan 0.000 0.252 73 T C 0.611 175.231 174.700 -0.133 0.000 1.053 73 T CA -0.496 61.532 62.100 -0.119 0.000 0.964 73 T CB 0.623 69.436 68.868 -0.091 0.000 1.005 73 T HN 0.071 8.500 8.240 -0.234 -0.329 0.532 74 G N 1.475 110.159 108.800 -0.193 0.000 3.262 74 G HA2 0.488 nan 3.960 nan 0.000 0.229 74 G HA3 0.488 nan 3.960 nan 0.000 0.229 74 G C -1.655 173.082 174.900 -0.272 0.000 1.280 74 G CA -1.047 43.916 45.100 -0.227 0.000 0.951 74 G HN -0.555 7.901 8.290 -0.233 -0.306 0.589 75 G N -2.160 106.382 108.800 -0.429 0.000 2.587 75 G HA2 -0.166 nan 3.960 nan 0.000 0.686 75 G HA3 -0.166 nan 3.960 nan 0.000 0.686 75 G C -2.319 172.370 174.900 -0.351 0.000 1.236 75 G CA -0.437 44.300 45.100 -0.604 0.000 0.820 75 G HN -0.334 7.701 8.290 -0.426 0.000 0.645 76 K N -0.772 119.479 120.400 -0.248 0.000 2.512 76 K HA 0.659 nan 4.320 nan 0.000 0.263 76 K C -1.495 175.242 176.600 0.227 0.000 0.966 76 K CA -1.587 54.698 56.287 -0.003 0.000 0.851 76 K CB 3.417 35.855 32.500 -0.104 0.000 1.395 76 K HN -0.292 7.758 8.250 -0.332 0.000 0.440 77 S N -1.163 114.669 115.700 0.220 0.000 2.745 77 S HA 0.550 nan 4.470 nan 0.000 0.292 77 S C 1.966 176.622 174.600 0.094 0.000 1.133 77 S CA -1.371 56.944 58.200 0.191 0.000 0.998 77 S CB 3.748 67.093 63.200 0.242 0.000 1.087 77 S HN 0.345 8.759 8.310 0.173 0.000 0.551 78 I N -5.268 115.158 120.570 -0.241 0.000 3.334 78 I HA -0.117 nan 4.170 nan 0.000 0.282 78 I C -0.278 175.635 176.117 -0.340 0.000 1.313 78 I CA 2.100 63.238 61.300 -0.270 0.000 1.396 78 I CB -0.356 37.306 38.000 -0.563 0.000 1.054 78 I HN 0.667 8.995 8.210 -0.416 -0.368 0.495 79 Y N -1.760 118.505 120.300 -0.057 0.000 2.449 79 Y HA 0.141 nan 4.550 nan 0.000 0.254 79 Y C 0.107 176.012 175.900 0.008 0.000 1.140 79 Y CA -1.708 56.349 58.100 -0.072 0.000 1.272 79 Y CB 0.815 39.156 38.460 -0.199 0.000 1.114 79 Y HN -0.530 7.476 8.280 -0.331 0.076 0.525 80 G N -1.619 107.270 108.800 0.147 0.000 2.302 80 G HA2 -0.131 nan 3.960 nan 0.000 0.276 80 G HA3 -0.131 nan 3.960 nan 0.000 0.276 80 G C -1.436 173.530 174.900 0.111 0.000 1.316 80 G CA -0.542 44.623 45.100 0.108 0.000 0.988 80 G HN -0.929 7.323 8.290 0.117 0.108 0.479 81 E N 0.835 121.081 120.200 0.077 0.000 2.086 81 E HA -0.326 nan 4.350 nan 0.000 0.200 81 E C -0.571 176.094 176.600 0.109 0.000 1.012 81 E CA 2.964 59.399 56.400 0.058 0.000 0.812 81 E CB 0.147 29.870 29.700 0.039 0.000 0.743 81 E HN 0.423 8.820 8.360 0.062 0.000 0.453 82 K N -6.500 114.000 120.400 0.168 0.000 2.578 82 K HA 0.354 nan 4.320 nan 0.000 0.287 82 K C -2.184 174.622 176.600 0.343 0.000 1.010 82 K CA -1.735 54.673 56.287 0.202 0.000 0.889 82 K CB 2.951 35.503 32.500 0.087 0.000 1.514 82 K HN -0.669 7.655 8.250 0.173 0.030 0.424 83 F N -5.554 114.446 119.950 0.084 0.000 2.686 83 F HA 0.359 nan 4.527 nan 0.000 0.311 83 F C -1.918 173.899 175.800 0.028 0.000 1.128 83 F CA -2.030 56.006 58.000 0.060 0.000 0.946 83 F CB 2.217 41.276 39.000 0.099 0.000 1.336 83 F HN 0.340 8.652 8.300 0.020 0.000 0.457 84 E N -2.010 118.231 120.200 0.068 0.000 2.438 84 E HA -0.256 nan 4.350 nan 0.000 0.261 84 E C -0.759 175.741 176.600 -0.167 0.000 1.103 84 E CA 0.134 56.512 56.400 -0.037 0.000 0.959 84 E CB 0.145 29.859 29.700 0.023 0.000 0.958 84 E HN 0.042 8.527 8.360 0.209 0.000 0.447 85 D N 2.537 122.845 120.400 -0.154 0.000 2.339 85 D HA 0.008 nan 4.640 nan 0.000 0.256 85 D C -0.308 175.837 176.300 -0.257 0.000 1.214 85 D CA 0.682 54.532 54.000 -0.250 0.000 0.877 85 D CB -0.029 40.655 40.800 -0.193 0.000 1.111 85 D HN -0.014 8.679 8.370 -0.086 -0.376 0.478 86 E N 5.997 126.059 120.200 -0.230 0.000 2.051 86 E HA -0.339 nan 4.350 nan 0.000 0.192 86 E C -1.091 175.386 176.600 -0.205 0.000 0.991 86 E CA 2.179 58.495 56.400 -0.140 0.000 0.799 86 E CB 0.633 30.303 29.700 -0.051 0.000 0.748 86 E HN 0.685 8.909 8.360 -0.227 0.000 0.449 87 N N -6.417 112.063 118.700 -0.365 0.000 3.533 87 N HA -0.077 nan 4.740 nan 0.000 0.229 87 N C -1.756 173.449 175.510 -0.508 0.000 1.418 87 N CA -0.330 52.526 53.050 -0.323 0.000 0.880 87 N CB 0.672 39.096 38.487 -0.106 0.000 1.415 87 N HN -0.648 7.452 8.380 -0.466 0.000 0.491 88 F N -2.573 117.399 119.950 0.038 0.000 2.893 88 F HA 0.417 nan 4.527 nan 0.000 0.340 88 F C 0.125 175.944 175.800 0.032 0.000 1.300 88 F CA -1.599 56.428 58.000 0.046 0.000 1.227 88 F CB -0.722 38.310 39.000 0.053 0.000 1.044 88 F HN 0.366 8.724 8.300 0.098 0.000 0.512 89 I N 2.144 122.774 120.570 0.100 0.000 2.142 89 I HA -0.364 nan 4.170 nan 0.000 0.240 89 I C 0.269 176.415 176.117 0.048 0.000 1.078 89 I CA 4.445 65.781 61.300 0.060 0.000 1.343 89 I CB 0.271 38.280 38.000 0.014 0.000 1.046 89 I HN 0.090 8.588 8.210 0.038 -0.266 0.405 90 L N -3.062 118.182 121.223 0.034 0.000 2.418 90 L HA 0.028 nan 4.340 nan 0.000 0.265 90 L C -0.876 175.998 176.870 0.006 0.000 1.143 90 L CA -0.044 54.791 54.840 -0.008 0.000 0.809 90 L CB 0.335 42.380 42.059 -0.024 0.000 1.124 90 L HN -0.216 8.040 8.230 0.044 0.000 0.456 91 K N -1.433 118.954 120.400 -0.022 0.000 2.295 91 K HA 0.387 nan 4.320 nan 0.000 0.239 91 K C -0.637 175.925 176.600 -0.064 0.000 0.991 91 K CA -2.071 54.226 56.287 0.016 0.000 0.845 91 K CB 1.838 34.371 32.500 0.054 0.000 1.197 91 K HN -0.177 8.049 8.250 -0.041 0.000 0.441 92 H N 2.004 121.079 119.070 0.009 0.000 2.882 92 H HA 0.203 nan 4.556 nan 0.000 0.258 92 H C 0.535 175.851 175.328 -0.020 0.000 1.579 92 H CA -0.392 55.644 56.048 -0.021 0.000 1.340 92 H CB -1.765 27.967 29.762 -0.051 0.000 1.645 92 H HN 0.354 9.138 8.280 0.289 -0.330 0.541 93 T N -1.430 113.154 114.554 0.050 0.000 3.067 93 T HA 0.028 nan 4.350 nan 0.000 0.261 93 T C -0.080 174.646 174.700 0.043 0.000 1.110 93 T CA 0.594 62.717 62.100 0.040 0.000 1.113 93 T CB 0.275 69.150 68.868 0.013 0.000 0.917 93 T HN -0.061 8.156 8.240 0.005 0.026 0.499 94 G N 0.532 109.361 108.800 0.047 0.000 2.315 94 G HA2 0.070 nan 3.960 nan 0.000 0.294 94 G HA3 0.070 nan 3.960 nan 0.000 0.294 94 G C -3.621 171.308 174.900 0.049 0.000 1.300 94 G CA -0.493 44.637 45.100 0.050 0.000 0.843 94 G HN -0.731 7.549 8.290 0.050 0.040 0.527 95 P HA -0.024 nan 4.420 nan 0.000 0.268 95 P C -0.326 176.992 177.300 0.031 0.000 1.208 95 P CA 0.559 63.688 63.100 0.049 0.000 0.777 95 P CB -0.029 31.699 31.700 0.047 0.000 0.875 96 G N 0.200 109.018 108.800 0.030 0.000 2.225 96 G HA2 -0.446 nan 3.960 nan 0.000 0.254 96 G HA3 -0.446 nan 3.960 nan 0.000 0.254 96 G C -0.145 174.743 174.900 -0.021 0.000 0.988 96 G CA 0.190 45.301 45.100 0.019 0.000 0.625 96 G HN 0.674 8.989 8.290 0.043 0.000 0.527 97 I N 2.706 123.247 120.570 -0.048 0.000 2.710 97 I HA -0.071 nan 4.170 nan 0.000 0.286 97 I C -1.380 174.567 176.117 -0.284 0.000 1.181 97 I CA -0.144 61.070 61.300 -0.144 0.000 1.430 97 I CB -0.906 37.026 38.000 -0.114 0.000 1.367 97 I HN -0.684 7.438 8.210 -0.014 0.079 0.577 98 L N 8.497 129.418 121.223 -0.503 0.000 2.296 98 L HA 0.624 nan 4.340 nan 0.000 0.286 98 L C -2.075 174.207 176.870 -0.980 0.000 1.023 98 L CA -1.177 53.179 54.840 -0.806 0.000 0.812 98 L CB 2.203 43.556 42.059 -1.177 0.000 1.223 98 L HN 0.121 7.962 8.230 -0.495 0.092 0.421 99 S N 4.633 119.824 115.700 -0.849 0.000 2.588 99 S HA 0.702 nan 4.470 nan 0.000 0.275 99 S C -1.859 172.731 174.600 -0.018 0.000 1.130 99 S CA -1.854 56.050 58.200 -0.493 0.000 0.855 99 S CB 2.567 65.341 63.200 -0.711 0.000 1.116 99 S HN 0.518 8.302 8.310 -0.876 0.000 0.472 100 M N 2.723 122.572 119.600 0.416 0.000 2.185 100 M HA 0.264 nan 4.480 nan 0.000 0.357 100 M C -0.793 175.901 176.300 0.657 0.000 1.260 100 M CA -2.535 53.062 55.300 0.495 0.000 1.124 100 M CB -0.131 32.640 32.600 0.284 0.000 1.600 100 M HN 0.117 8.659 8.290 0.419 0.000 0.467 101 A N 4.406 127.579 122.820 0.588 0.000 2.304 101 A HA 0.120 nan 4.320 nan 0.000 0.271 101 A C -2.147 175.664 177.584 0.379 0.000 1.091 101 A CA -0.491 51.851 52.037 0.509 0.000 0.812 101 A CB 0.708 19.894 19.000 0.310 0.000 1.056 101 A HN 0.568 8.905 8.150 0.506 0.117 0.489 102 N N -3.189 115.710 118.700 0.332 0.000 3.020 102 N HA 0.133 nan 4.740 nan 0.000 0.248 102 N C -2.008 173.577 175.510 0.125 0.000 1.480 102 N CA -0.506 52.639 53.050 0.158 0.000 0.874 102 N CB 1.785 40.307 38.487 0.058 0.000 1.433 102 N HN -0.290 8.330 8.380 0.400 0.000 0.530 103 A N -0.881 121.978 122.820 0.064 0.000 3.154 103 A HA 0.362 nan 4.320 nan 0.000 0.310 103 A C -0.756 176.845 177.584 0.029 0.000 1.093 103 A CA -0.549 51.520 52.037 0.053 0.000 1.006 103 A CB -0.204 18.818 19.000 0.037 0.000 1.084 103 A HN 0.194 8.369 8.150 0.042 0.000 0.549 104 G N 0.498 109.307 108.800 0.015 0.000 2.566 104 G HA2 -0.206 nan 3.960 nan 0.000 0.599 104 G HA3 -0.206 nan 3.960 nan 0.000 0.599 104 G C -3.198 171.696 174.900 -0.011 0.000 1.292 104 G CA -0.588 44.511 45.100 -0.002 0.000 0.922 104 G HN -0.230 8.309 8.290 0.015 -0.239 0.514 105 P HA -0.076 nan 4.420 nan 0.000 0.271 105 P C -1.139 176.165 177.300 0.007 0.000 1.216 105 P CA -0.094 63.019 63.100 0.020 0.000 0.771 105 P CB -0.227 31.496 31.700 0.039 0.000 0.864 106 N N 0.329 119.024 118.700 -0.009 0.000 2.754 106 N HA -0.427 nan 4.740 nan 0.000 0.248 106 N C -0.494 174.984 175.510 -0.053 0.000 1.093 106 N CA 1.172 54.195 53.050 -0.045 0.000 0.699 106 N CB -1.737 36.744 38.487 -0.010 0.000 1.016 106 N HN 0.367 9.062 8.380 0.003 -0.312 0.552 107 T N -7.359 107.158 114.554 -0.062 0.000 3.355 107 T HA 0.187 nan 4.350 nan 0.000 0.276 107 T C -0.336 174.326 174.700 -0.063 0.000 1.003 107 T CA -1.331 60.747 62.100 -0.036 0.000 0.943 107 T CB 0.233 69.099 68.868 -0.003 0.000 1.158 107 T HN -0.173 8.028 8.240 -0.065 0.000 0.513 108 N N 2.506 121.080 118.700 -0.210 0.000 2.497 108 N HA 0.020 nan 4.740 nan 0.000 0.268 108 N C -0.576 174.891 175.510 -0.072 0.000 1.171 108 N CA 1.322 54.193 53.050 -0.298 0.000 0.948 108 N CB 1.233 39.157 38.487 -0.938 0.000 1.069 108 N HN -0.581 7.562 8.380 -0.287 0.065 0.460 109 G N 2.404 111.277 108.800 0.123 0.000 2.543 109 G HA2 0.278 nan 3.960 nan 0.000 0.202 109 G HA3 0.278 nan 3.960 nan 0.000 0.202 109 G C -1.434 173.667 174.900 0.336 0.000 1.897 109 G CA 0.203 45.445 45.100 0.237 0.000 0.726 109 G HN 0.506 8.867 8.290 0.117 0.000 0.804 110 S N -1.313 114.564 115.700 0.295 0.000 2.679 110 S HA 0.062 nan 4.470 nan 0.000 0.258 110 S C 0.055 175.005 174.600 0.583 0.000 1.068 110 S CA 0.382 58.861 58.200 0.466 0.000 1.115 110 S CB 1.986 65.487 63.200 0.503 0.000 1.078 110 S HN 0.181 8.611 8.310 0.200 0.000 0.603 111 Q N 1.770 121.786 119.800 0.360 0.000 2.332 111 Q HA 0.344 nan 4.340 nan 0.000 0.263 111 Q C -0.738 175.506 176.000 0.406 0.000 0.979 111 Q CA 0.525 56.497 55.803 0.282 0.000 0.885 111 Q CB 1.128 29.961 28.738 0.159 0.000 1.218 111 Q HN -0.290 8.132 8.270 0.253 0.000 0.405 112 F N -1.048 119.098 119.950 0.326 0.000 2.675 112 F HA 1.022 nan 4.527 nan 0.000 0.324 112 F C -2.540 173.473 175.800 0.356 0.000 1.106 112 F CA -2.569 55.647 58.000 0.360 0.000 0.970 112 F CB 3.588 42.833 39.000 0.408 0.000 1.385 112 F HN 0.203 8.262 8.300 -0.402 0.000 0.489 113 F N -6.088 113.976 119.950 0.189 0.000 2.619 113 F HA 0.797 nan 4.527 nan 0.000 0.308 113 F C -2.469 173.420 175.800 0.148 0.000 1.097 113 F CA -2.106 55.921 58.000 0.044 0.000 0.953 113 F CB 3.103 42.035 39.000 -0.112 0.000 1.287 113 F HN 0.594 8.969 8.300 0.124 0.000 0.446 114 I N 0.129 120.868 120.570 0.282 0.000 2.330 114 I HA 0.437 nan 4.170 nan 0.000 0.289 114 I C -0.430 175.774 176.117 0.144 0.000 1.001 114 I CA -1.639 59.757 61.300 0.159 0.000 1.193 114 I CB 1.008 39.173 38.000 0.275 0.000 1.345 114 I HN 0.470 8.887 8.210 0.345 0.000 0.461 115 C N 9.476 128.831 119.300 0.093 0.000 2.632 115 C HA 0.089 nan 4.460 nan 0.000 0.415 115 C C 1.413 176.458 174.990 0.091 0.000 1.332 115 C CA 0.716 59.809 59.018 0.125 0.000 1.874 115 C CB -1.070 26.748 27.740 0.131 0.000 2.596 115 C HN 0.818 9.045 8.230 -0.005 0.000 0.590 116 T N 0.185 114.796 114.554 0.095 0.000 3.069 116 T HA 0.198 nan 4.350 nan 0.000 0.252 116 T C -0.728 174.037 174.700 0.107 0.000 1.053 116 T CA -0.138 62.014 62.100 0.087 0.000 0.964 116 T CB 0.013 68.926 68.868 0.075 0.000 1.005 116 T HN 0.610 8.788 8.240 0.093 0.117 0.532 117 A N 1.125 124.029 122.820 0.140 0.000 2.583 117 A HA 0.283 nan 4.320 nan 0.000 0.289 117 A C -2.568 175.092 177.584 0.127 0.000 1.151 117 A CA -1.259 50.866 52.037 0.147 0.000 0.695 117 A CB 2.334 21.462 19.000 0.213 0.000 1.290 117 A HN -0.791 7.401 8.150 0.155 0.052 0.419 118 K N -0.610 119.857 120.400 0.112 0.000 2.379 118 K HA -0.074 nan 4.320 nan 0.000 0.284 118 K C -0.526 176.076 176.600 0.003 0.000 1.044 118 K CA 0.635 56.966 56.287 0.074 0.000 0.974 118 K CB 0.147 32.696 32.500 0.082 0.000 0.962 118 K HN 0.145 8.466 8.250 0.120 0.000 0.474 119 T N 3.061 117.509 114.554 -0.176 0.000 3.444 119 T HA 0.354 nan 4.350 nan 0.000 0.265 119 T C 0.703 174.930 174.700 -0.788 0.000 1.537 119 T CA -1.680 59.914 62.100 -0.842 0.000 1.530 119 T CB -0.749 67.702 68.868 -0.695 0.000 0.958 119 T HN 0.388 8.601 8.240 -0.045 0.000 0.684 120 E N 2.263 122.293 120.200 -0.283 0.000 2.338 120 E HA -0.249 nan 4.350 nan 0.000 0.197 120 E C 1.062 177.628 176.600 -0.055 0.000 1.007 120 E CA 2.473 58.821 56.400 -0.086 0.000 0.849 120 E CB -0.752 28.987 29.700 0.065 0.000 0.774 120 E HN 0.484 8.784 8.360 -0.099 0.000 0.506 121 W N -2.283 119.017 121.300 0.000 0.000 2.468 121 W HA -0.197 nan 4.660 nan 0.000 0.262 121 W C 0.459 176.964 176.519 -0.024 0.000 1.241 121 W CA 0.649 57.983 57.345 -0.017 0.000 1.232 121 W CB -0.763 28.675 29.460 -0.037 0.000 1.124 121 W HN -0.472 7.819 8.180 0.229 0.026 0.597 122 L N -2.735 118.185 121.223 -0.505 0.000 2.567 122 L HA -0.061 nan 4.340 nan 0.000 0.225 122 L C -0.134 176.649 176.870 -0.146 0.000 1.119 122 L CA -0.171 54.464 54.840 -0.341 0.000 0.871 122 L CB -0.609 41.040 42.059 -0.683 0.000 1.036 122 L HN -0.307 7.357 8.230 -0.865 0.047 0.459 123 D N 0.189 120.550 120.400 -0.064 0.000 2.455 123 D HA -0.128 nan 4.640 nan 0.000 0.241 123 D C 0.934 177.235 176.300 0.002 0.000 1.138 123 D CA 2.104 56.185 54.000 0.135 0.000 0.877 123 D CB -0.093 40.782 40.800 0.125 0.000 1.187 123 D HN -0.500 7.633 8.370 -0.111 0.170 0.451 124 G N 2.096 110.850 108.800 -0.075 0.000 2.205 124 G HA2 -0.444 nan 3.960 nan 0.000 0.261 124 G HA3 -0.444 nan 3.960 nan 0.000 0.261 124 G C -0.070 174.278 174.900 -0.920 0.000 0.980 124 G CA 1.437 46.185 45.100 -0.587 0.000 0.632 124 G HN 0.665 9.034 8.290 0.132 0.000 0.533 125 K N -1.919 118.297 120.400 -0.307 0.000 2.425 125 K HA 0.165 nan 4.320 nan 0.000 0.201 125 K C -0.767 175.809 176.600 -0.039 0.000 1.128 125 K CA 0.184 56.345 56.287 -0.210 0.000 1.000 125 K CB 2.014 34.450 32.500 -0.106 0.000 0.961 125 K HN -0.423 7.727 8.250 -0.039 0.077 0.555 126 H N -1.027 118.298 119.070 0.424 0.000 2.589 126 H HA 0.136 nan 4.556 nan 0.000 0.351 126 H C -1.603 174.056 175.328 0.553 0.000 1.074 126 H CA -0.788 55.567 56.048 0.511 0.000 1.203 126 H CB 2.815 32.915 29.762 0.563 0.000 1.558 126 H HN -0.670 7.916 8.280 0.509 0.000 0.522 127 V N 4.509 124.682 119.914 0.432 0.000 2.439 127 V HA -0.067 nan 4.120 nan 0.000 0.271 127 V C -0.747 175.486 176.094 0.233 0.000 1.040 127 V CA 0.163 62.591 62.300 0.213 0.000 1.002 127 V CB 0.025 31.840 31.823 -0.012 0.000 1.000 127 V HN 0.506 8.908 8.190 0.352 0.000 0.477 128 V N 7.207 127.183 119.914 0.103 0.000 2.530 128 V HA 0.289 nan 4.120 nan 0.000 0.282 128 V C -0.261 175.916 176.094 0.140 0.000 1.048 128 V CA 0.660 62.935 62.300 -0.042 0.000 0.997 128 V CB -0.242 31.449 31.823 -0.220 0.000 0.987 128 V HN 0.466 8.723 8.190 0.112 0.000 0.477 129 F N 1.564 121.449 119.950 -0.109 0.000 2.915 129 F HA 0.518 nan 4.527 nan 0.000 0.347 129 F C -1.806 173.811 175.800 -0.304 0.000 1.104 129 F CA -1.284 56.662 58.000 -0.090 0.000 1.126 129 F CB 2.677 41.596 39.000 -0.135 0.000 1.145 129 F HN 0.466 8.531 8.300 -0.391 0.000 0.541 130 G N -1.714 106.549 108.800 -0.895 0.000 2.663 130 G HA2 0.456 nan 3.960 nan 0.000 0.299 130 G HA3 0.456 nan 3.960 nan 0.000 0.299 130 G C -3.043 171.364 174.900 -0.822 0.000 1.372 130 G CA 0.125 44.512 45.100 -1.188 0.000 0.781 130 G HN -0.765 7.051 8.290 -0.790 0.000 0.491 131 K N -2.023 117.997 120.400 -0.633 0.000 2.557 131 K HA 0.487 nan 4.320 nan 0.000 0.261 131 K C -1.451 175.110 176.600 -0.064 0.000 0.932 131 K CA -0.941 55.214 56.287 -0.219 0.000 0.829 131 K CB 4.658 37.157 32.500 0.000 0.000 1.358 131 K HN 0.212 8.040 8.250 -0.703 0.000 0.430 132 V N 5.780 125.704 119.914 0.017 0.000 2.540 132 V HA -0.173 nan 4.120 nan 0.000 0.297 132 V C -0.698 175.345 176.094 -0.085 0.000 1.024 132 V CA 1.769 64.029 62.300 -0.066 0.000 1.105 132 V CB -0.807 30.977 31.823 -0.065 0.000 0.938 132 V HN 0.365 8.452 8.190 0.014 0.111 0.482 133 K N 8.250 128.569 120.400 -0.135 0.000 2.167 133 K HA 0.055 nan 4.320 nan 0.000 0.214 133 K C 0.394 176.936 176.600 -0.095 0.000 1.024 133 K CA 0.612 56.847 56.287 -0.087 0.000 0.951 133 K CB 1.512 33.965 32.500 -0.079 0.000 0.907 133 K HN 0.751 8.755 8.250 -0.229 0.108 0.459 134 E N -1.452 118.671 120.200 -0.129 0.000 2.212 134 E HA 0.136 nan 4.350 nan 0.000 0.270 134 E C -0.547 175.973 176.600 -0.134 0.000 0.956 134 E CA -0.633 55.705 56.400 -0.102 0.000 0.825 134 E CB 1.800 31.451 29.700 -0.082 0.000 1.167 134 E HN 0.044 8.302 8.360 -0.169 0.000 0.400 135 G N 1.514 110.260 108.800 -0.091 0.000 2.138 135 G HA2 -0.319 nan 3.960 nan 0.000 0.193 135 G HA3 -0.319 nan 3.960 nan 0.000 0.193 135 G C 0.498 175.357 174.900 -0.068 0.000 0.998 135 G CA 0.373 45.423 45.100 -0.083 0.000 0.668 135 G HN 0.480 8.730 8.290 -0.067 0.000 0.516 136 M N 1.285 120.853 119.600 -0.054 0.000 2.149 136 M HA -0.279 nan 4.480 nan 0.000 0.261 136 M C 0.273 176.563 176.300 -0.016 0.000 1.064 136 M CA 1.755 57.036 55.300 -0.031 0.000 1.102 136 M CB -0.747 31.841 32.600 -0.020 0.000 1.369 136 M HN 0.214 8.471 8.290 -0.055 0.000 0.408 137 N N -2.570 116.121 118.700 -0.015 0.000 2.519 137 N HA -0.249 nan 4.740 nan 0.000 0.186 137 N C 2.096 177.605 175.510 -0.001 0.000 1.062 137 N CA 2.670 55.716 53.050 -0.008 0.000 0.910 137 N CB -0.920 37.563 38.487 -0.007 0.000 0.958 137 N HN 0.393 8.761 8.380 -0.019 0.000 0.445 138 I N -0.431 120.138 120.570 -0.002 0.000 2.333 138 I HA -0.193 nan 4.170 nan 0.000 0.246 138 I C 1.437 177.561 176.117 0.012 0.000 1.106 138 I CA 2.285 63.593 61.300 0.014 0.000 1.411 138 I CB -1.195 36.812 38.000 0.012 0.000 1.082 138 I HN 0.102 8.128 8.210 -0.014 0.177 0.420 139 V N 1.116 121.030 119.914 -0.000 0.000 2.358 139 V HA -0.481 nan 4.120 nan 0.000 0.246 139 V C 2.107 178.199 176.094 -0.004 0.000 1.047 139 V CA 4.621 66.918 62.300 -0.005 0.000 1.035 139 V CB -0.931 30.904 31.823 0.020 0.000 0.658 139 V HN -0.420 7.766 8.190 -0.006 0.000 0.452 140 E N -1.082 119.116 120.200 -0.003 0.000 2.118 140 E HA -0.466 nan 4.350 nan 0.000 0.195 140 E C 2.051 178.631 176.600 -0.034 0.000 0.992 140 E CA 2.995 59.388 56.400 -0.013 0.000 0.804 140 E CB -0.328 29.365 29.700 -0.011 0.000 0.741 140 E HN -0.004 8.355 8.360 -0.001 0.000 0.458 141 A N -2.063 120.749 122.820 -0.014 0.000 1.898 141 A HA -0.229 nan 4.320 nan 0.000 0.216 141 A C 2.553 180.136 177.584 -0.001 0.000 1.181 141 A CA 2.599 54.627 52.037 -0.016 0.000 0.620 141 A CB -0.636 18.402 19.000 0.064 0.000 0.819 141 A HN -0.539 7.523 8.150 0.002 0.089 0.442 142 M N -1.093 118.561 119.600 0.090 0.000 2.108 142 M HA -0.472 nan 4.480 nan 0.000 0.261 142 M C 2.447 178.805 176.300 0.095 0.000 1.066 142 M CA 3.960 59.369 55.300 0.182 0.000 1.107 142 M CB -0.305 32.287 32.600 -0.013 0.000 1.356 142 M HN -0.031 8.214 8.290 0.052 0.077 0.406 143 E N -1.289 118.904 120.200 -0.011 0.000 2.136 143 E HA -0.423 nan 4.350 nan 0.000 0.208 143 E C 2.466 179.014 176.600 -0.086 0.000 1.035 143 E CA 3.699 60.082 56.400 -0.028 0.000 0.838 143 E CB -0.727 28.955 29.700 -0.030 0.000 0.748 143 E HN 0.167 8.518 8.360 -0.015 0.000 0.459 144 R N -3.129 117.222 120.500 -0.249 0.000 2.241 144 R HA -0.225 nan 4.340 nan 0.000 0.224 144 R C 2.185 178.206 176.300 -0.466 0.000 1.101 144 R CA 2.123 57.986 56.100 -0.394 0.000 0.995 144 R CB -0.078 29.897 30.300 -0.542 0.000 0.870 144 R HN -0.675 7.411 8.270 -0.263 0.026 0.463 145 F N -3.353 116.599 119.950 0.003 0.000 2.765 145 F HA 0.075 nan 4.527 nan 0.000 0.302 145 F C -0.263 175.547 175.800 0.016 0.000 1.111 145 F CA -0.058 57.948 58.000 0.009 0.000 1.359 145 F CB -0.348 38.656 39.000 0.007 0.000 1.097 145 F HN -0.303 7.716 8.300 -0.195 0.164 0.577 146 G N -1.342 107.526 108.800 0.113 0.000 2.525 146 G HA2 0.388 nan 3.960 nan 0.000 0.287 146 G HA3 0.388 nan 3.960 nan 0.000 0.287 146 G C -1.855 173.085 174.900 0.068 0.000 1.350 146 G CA -0.862 44.293 45.100 0.092 0.000 1.039 146 G HN -0.313 7.833 8.290 0.043 0.170 0.513 147 S N -3.408 112.330 115.700 0.064 0.000 2.625 147 S HA 0.267 nan 4.470 nan 0.000 0.271 147 S C 0.571 175.205 174.600 0.056 0.000 1.161 147 S CA -0.907 57.325 58.200 0.053 0.000 0.820 147 S CB 2.969 66.201 63.200 0.053 0.000 1.137 147 S HN -0.418 7.934 8.310 0.069 0.000 0.470 148 R N 1.726 122.253 120.500 0.045 0.000 2.193 148 R HA -0.178 nan 4.340 nan 0.000 0.229 148 R C -0.547 175.783 176.300 0.050 0.000 1.110 148 R CA 2.009 58.136 56.100 0.045 0.000 0.988 148 R CB -0.408 29.905 30.300 0.021 0.000 0.871 148 R HN 0.666 8.957 8.270 0.035 0.000 0.458 149 N N -5.692 113.037 118.700 0.048 0.000 2.280 149 N HA 0.010 nan 4.740 nan 0.000 0.192 149 N C 0.435 175.982 175.510 0.062 0.000 1.109 149 N CA -0.527 52.553 53.050 0.049 0.000 0.855 149 N CB -0.428 38.083 38.487 0.040 0.000 0.974 149 N HN -0.453 7.913 8.380 0.045 0.041 0.482 150 G N -0.012 108.829 108.800 0.068 0.000 2.225 150 G HA2 -0.417 nan 3.960 nan 0.000 0.254 150 G HA3 -0.417 nan 3.960 nan 0.000 0.254 150 G C -0.541 174.397 174.900 0.065 0.000 0.988 150 G CA 0.228 45.366 45.100 0.063 0.000 0.625 150 G HN 0.238 8.375 8.290 0.070 0.195 0.527 151 K N 3.448 123.889 120.400 0.068 0.000 2.416 151 K HA -0.011 nan 4.320 nan 0.000 0.283 151 K C -0.863 175.787 176.600 0.083 0.000 1.037 151 K CA 0.588 56.919 56.287 0.074 0.000 0.995 151 K CB 0.569 33.106 32.500 0.063 0.000 0.938 151 K HN -0.503 7.990 8.250 0.063 -0.206 0.475 152 T N -1.228 113.382 114.554 0.094 0.000 2.816 152 T HA 0.307 nan 4.350 nan 0.000 0.282 152 T C 0.184 174.948 174.700 0.106 0.000 0.993 152 T CA -1.302 60.867 62.100 0.115 0.000 0.994 152 T CB 0.906 69.845 68.868 0.117 0.000 1.025 152 T HN 0.053 8.350 8.240 0.094 0.000 0.529 153 S N -0.896 114.889 115.700 0.141 0.000 2.505 153 S HA -0.012 nan 4.470 nan 0.000 0.216 153 S C -0.488 174.157 174.600 0.074 0.000 1.018 153 S CA 1.128 59.401 58.200 0.121 0.000 0.911 153 S CB 0.900 64.203 63.200 0.172 0.000 0.818 153 S HN 0.432 8.866 8.310 0.206 0.000 0.497 154 K N -0.217 120.193 120.400 0.016 0.000 2.443 154 K HA 0.415 nan 4.320 nan 0.000 0.251 154 K C -2.332 174.214 176.600 -0.089 0.000 0.972 154 K CA -1.671 54.552 56.287 -0.107 0.000 0.833 154 K CB 3.069 35.355 32.500 -0.357 0.000 1.317 154 K HN -0.695 7.583 8.250 0.047 0.000 0.441 155 K N 3.422 123.776 120.400 -0.078 0.000 2.273 155 K HA 0.113 nan 4.320 nan 0.000 0.287 155 K C -1.141 175.435 176.600 -0.040 0.000 1.089 155 K CA -0.480 55.791 56.287 -0.027 0.000 0.909 155 K CB 0.455 32.945 32.500 -0.016 0.000 1.123 155 K HN 0.119 8.620 8.250 -0.091 -0.305 0.473 156 I N 7.661 128.240 120.570 0.015 0.000 2.325 156 I HA 0.395 nan 4.170 nan 0.000 0.291 156 I C -0.795 175.426 176.117 0.172 0.000 1.019 156 I CA -1.742 59.584 61.300 0.043 0.000 1.302 156 I CB -0.592 37.440 38.000 0.053 0.000 1.401 156 I HN 0.262 8.510 8.210 0.063 0.000 0.485 157 T N 8.606 123.236 114.554 0.127 0.000 2.863 157 T HA 0.627 nan 4.350 nan 0.000 0.285 157 T C -0.889 173.888 174.700 0.128 0.000 1.009 157 T CA -0.997 61.175 62.100 0.120 0.000 0.989 157 T CB 2.579 71.477 68.868 0.050 0.000 1.004 157 T HN 0.813 9.095 8.240 0.071 0.000 0.455 158 I N 4.311 124.920 120.570 0.066 0.000 2.278 158 I HA 0.206 nan 4.170 nan 0.000 0.296 158 I C -0.648 175.468 176.117 -0.003 0.000 1.121 158 I CA -0.484 60.799 61.300 -0.028 0.000 1.267 158 I CB -0.940 36.865 38.000 -0.324 0.000 1.447 158 I HN 0.794 9.026 8.210 0.036 0.000 0.509 159 A N 9.263 132.111 122.820 0.047 0.000 1.898 159 A HA -0.144 nan 4.320 nan 0.000 0.216 159 A C -0.406 177.212 177.584 0.057 0.000 1.181 159 A CA 2.219 54.285 52.037 0.050 0.000 0.620 159 A CB 0.288 19.326 19.000 0.064 0.000 0.819 159 A HN 0.783 8.978 8.150 0.075 0.000 0.442 160 D N -4.950 115.506 120.400 0.094 0.000 2.583 160 D HA 0.311 nan 4.640 nan 0.000 0.248 160 D C -2.523 173.820 176.300 0.071 0.000 1.209 160 D CA -0.814 53.252 54.000 0.111 0.000 0.848 160 D CB 3.452 44.380 40.800 0.214 0.000 1.431 160 D HN -0.583 7.861 8.370 0.123 0.000 0.436 161 C N -3.618 115.620 119.300 -0.103 0.000 3.307 161 C HA 1.031 nan 4.460 nan 0.000 0.333 161 C C -1.887 172.732 174.990 -0.619 0.000 1.291 161 C CA -3.152 55.594 59.018 -0.454 0.000 1.273 161 C CB 4.097 31.813 27.740 -0.039 0.000 1.580 161 C HN 0.354 8.556 8.230 -0.047 0.000 0.481 162 G N -1.569 106.634 108.800 -0.995 0.000 2.340 162 G HA2 0.154 nan 3.960 nan 0.000 0.299 162 G HA3 0.154 nan 3.960 nan 0.000 0.299 162 G C -3.563 171.204 174.900 -0.222 0.000 1.291 162 G CA 0.621 45.484 45.100 -0.394 0.000 0.841 162 G HN -0.178 7.276 8.290 -1.395 0.000 0.500 163 Q N -0.648 119.184 119.800 0.053 0.000 2.227 163 Q HA 0.629 nan 4.340 nan 0.000 0.245 163 Q C -0.955 175.204 176.000 0.266 0.000 0.926 163 Q CA -0.858 55.021 55.803 0.128 0.000 0.895 163 Q CB 1.682 30.457 28.738 0.062 0.000 1.230 163 Q HN -0.082 8.230 8.270 0.070 0.000 0.450 164 L N 4.770 126.130 121.223 0.227 0.000 3.277 164 L HA 0.294 nan 4.340 nan 0.000 0.178 164 L C -0.270 176.653 176.870 0.087 0.000 1.384 164 L CA 0.671 55.610 54.840 0.166 0.000 1.254 164 L CB 1.433 43.580 42.059 0.146 0.000 1.593 164 L HN 0.552 8.885 8.230 0.171 0.000 0.748 165 E N 0.000 120.240 120.200 0.066 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.426 56.400 0.044 0.000 0.976 165 E CB 0.000 29.718 29.700 0.030 0.000 0.812 165 E HN 0.000 8.402 8.360 0.070 0.000 0.440